27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene

C68H58BN3 — CID 166013733

About 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene

27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene (PubChem CID 166013733) has the molecular formula C68H58BN3 and a molecular weight of 928.05 g/mol. Its IUPAC name is 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene.

Molecular Properties

• Compound Name: 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
• PubChem CID: 166013733
• Molecular Formula: C68H58BN3
• Molecular Weight: 928.05 g/mol
• Exact Mass: 927.47
• IUPAC Name: 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
• SMILES: CC12CCCCC1(C)N(c1cc3c4c(c1)N1c5c(cccc5C5(C)CCc6ccccc6C15C)B4c1cc(-c4ccccc4)ccc1N3c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc12
• InChI: InChI=1S/C68H58BN3/c1-65-38-16-17-39-67(65,3)71(59-35-31-50(41-56(59)65)46-21-10-6-11-22-46)53-43-61-63-62(44-53)72-64-55(66(2)40-37-49-25-14-15-26-54(49)68(66,72)4)27-18-28-57(64)69(63)58-42-51(47-23-12-7-13-24-47)32-36-60(58)70(61)52-33-29-48(30-34-52)45-19-8-5-9-20-45/h5-15,18-36,41-44H,16-17,37-40H2,1-4H3
• InChIKey: CWXKMJVHWYWKOX-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.05
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?

The IUPAC name of 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene (CID 166013733) is 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene.

What is the SMILES notation for 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?

The canonical SMILES for 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene is CC12CCCCC1(C)N(c1cc3c4c(c1)N1c5c(cccc5C5(C)CCc6ccccc6C15C)B4c1cc(-c4ccccc4)ccc1N3c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc12.

What is the InChIKey of 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?

The InChIKey is CWXKMJVHWYWKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58BN3/c1-65-38-16-17-39-67(65,3)71(59-35-31-50(41-56(59)65)46-21-10-6-11-22-46)53-43-61-63-62(44-53)72-64-55(66(2)40-37-49-25-14-15-26-54(49)68(66,72)4)27-18-28-57(64)69(63)58-42-51(47-23-12-7-13-24-47)32-36-60(58)70(61)52-33-29-48(30-34-52)45-19-8-5-9-20-45/h5-15,18-36,41-44H,16-17,37-40H2,1-4H3.

What are the key properties of 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?

27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene has a molecular weight of 928.05 g/mol, XLogP of 15.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene is sourced from PubChem (CID 166013733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).